1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]guanidine;hydroiodide

C22H29FIN3O3 — CID 111985760

About 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]guanidine;hydroiodide

1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]guanidine;hydroiodide (PubChem CID 111985760) has the molecular formula C22H29FIN3O3 and a molecular weight of 529.39 g/mol. Its IUPAC name is 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]guanidine;hydroiodide
• PubChem CID: 111985760
• Molecular Formula: C22H29FIN3O3
• Molecular Weight: 529.39 g/mol
• Exact Mass: 529.12
• IUPAC Name: 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(O)COc1ccc(F)cc1)NCCc1ccc2c(c1)CCO2.I
• InChI: InChI=1S/C22H28FN3O3.HI/c1-2-24-22(25-11-9-16-3-8-21-17(13-16)10-12-28-21)26-14-19(27)15-29-20-6-4-18(23)5-7-20;/h3-8,13,19,27H,2,9-12,14-15H2,1H3,(H2,24,25,26);1H
• InChIKey: GNXDDEVTDSUMQR-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 75.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.39
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]guanidine;hydroiodide (CID 111985760) is 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]guanidine;hydroiodide?

The canonical SMILES for 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]guanidine;hydroiodide is CCN/C(=N\CC(O)COc1ccc(F)cc1)NCCc1ccc2c(c1)CCO2.I.

What is the InChIKey of 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]guanidine;hydroiodide?

The InChIKey is GNXDDEVTDSUMQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3O3.HI/c1-2-24-22(25-11-9-16-3-8-21-17(13-16)10-12-28-21)26-14-19(27)15-29-20-6-4-18(23)5-7-20;/h3-8,13,19,27H,2,9-12,14-15H2,1H3,(H2,24,25,26);1H.

What are the key properties of 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]guanidine;hydroiodide?

1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]guanidine;hydroiodide has a molecular weight of 529.39 g/mol, XLogP of 2.92, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]guanidine;hydroiodide is sourced from PubChem (CID 111985760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).